REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2fpo_1_D DATA FIRST_RESID 10 DATA SEQUENCE GQIRIIGGQW RGRKLPVPDS PGXXXXTDRV RETLFNWLAP VIVDAQCLDC DATA SEQUENCE FAGSGALGLE ALSRYAAGAT LIEXDRAVSQ QLIKNLATLK AGNARVVNSN DATA SEQUENCE AXSFLAQKGT PHNIVFVDPP FRRGLLEETI NLLEDNGWLA DEALIYVESE DATA SEQUENCE VENGLPTVPA NWSLHREKVA GQVAYRLYQR EAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.886 174.900 -0.023 0.000 0.946 10 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 11 Q N -0.848 118.937 119.800 -0.025 0.000 2.423 11 Q HA 0.602 4.942 4.340 0.000 0.000 0.278 11 Q C -1.321 174.658 176.000 -0.035 0.000 1.097 11 Q CA -0.943 54.841 55.803 -0.032 0.000 0.809 11 Q CB 2.828 31.547 28.738 -0.031 0.000 1.391 11 Q HN 0.345 nan 8.270 nan 0.000 0.428 12 I N 1.738 122.282 120.570 -0.044 0.000 2.406 12 I HA 0.395 4.565 4.170 0.000 0.000 0.290 12 I C -0.341 175.745 176.117 -0.052 0.000 0.999 12 I CA -0.422 60.849 61.300 -0.049 0.000 1.124 12 I CB 1.592 39.557 38.000 -0.058 0.000 1.289 12 I HN 0.494 nan 8.210 nan 0.000 0.441 13 R N 6.495 126.965 120.500 -0.049 0.000 2.338 13 R HA 0.582 4.922 4.340 0.000 0.000 0.317 13 R C -0.698 175.568 176.300 -0.057 0.000 0.968 13 R CA -0.659 55.412 56.100 -0.047 0.000 0.849 13 R CB 1.166 31.442 30.300 -0.040 0.000 1.128 13 R HN 0.519 nan 8.270 nan 0.000 0.448 14 I N 7.206 127.747 120.570 -0.048 0.000 2.452 14 I HA 0.022 4.192 4.170 0.000 0.000 0.287 14 I C 1.628 177.706 176.117 -0.065 0.000 1.079 14 I CA 0.143 61.410 61.300 -0.054 0.000 1.387 14 I CB 1.054 39.063 38.000 0.015 0.000 1.404 14 I HN 0.730 nan 8.210 nan 0.000 0.522 15 I N 2.495 123.001 120.570 -0.107 0.000 3.783 15 I HA 0.410 4.580 4.170 0.000 0.000 0.310 15 I C 0.822 176.880 176.117 -0.099 0.000 1.274 15 I CA 0.052 61.297 61.300 -0.093 0.000 1.294 15 I CB 0.183 38.128 38.000 -0.091 0.000 1.051 15 I HN 0.522 nan 8.210 nan 0.000 0.435 16 G N 0.046 108.761 108.800 -0.141 0.000 2.766 16 G HA2 0.590 4.550 3.960 0.000 0.000 0.288 16 G HA3 0.590 4.550 3.960 0.000 0.000 0.288 16 G C -0.186 174.609 174.900 -0.176 0.000 1.408 16 G CA -0.278 44.739 45.100 -0.138 0.000 0.852 16 G HN 0.550 nan 8.290 nan 0.000 0.487 17 G N -0.390 108.311 108.800 -0.165 0.000 2.598 17 G HA2 -0.158 3.802 3.960 0.000 0.000 0.244 17 G HA3 -0.158 3.802 3.960 0.000 0.000 0.244 17 G C 1.234 175.935 174.900 -0.332 0.000 1.302 17 G CA 1.205 46.144 45.100 -0.269 0.000 0.903 17 G HN 1.528 nan 8.290 nan 0.000 0.575 18 Q N -1.327 118.066 119.800 -0.678 0.000 2.224 18 Q HA -0.044 4.296 4.340 0.000 0.000 0.203 18 Q C 1.271 176.991 176.000 -0.467 0.000 0.970 18 Q CA 1.977 57.408 55.803 -0.620 0.000 0.865 18 Q CB 0.063 28.244 28.738 -0.929 0.000 0.922 18 Q HN 0.692 nan 8.270 nan 0.000 0.445 19 W N 2.319 123.521 121.300 -0.163 0.000 3.015 19 W HA 0.349 5.009 4.660 -0.000 0.000 0.429 19 W C 0.064 176.519 176.519 -0.108 0.000 0.976 19 W CA -1.120 56.154 57.345 -0.119 0.000 2.086 19 W CB -0.366 29.021 29.460 -0.122 0.000 1.125 19 W HN 0.135 nan 8.180 nan 0.000 0.721 20 R N 0.947 121.463 120.500 0.027 0.000 2.504 20 R HA 0.201 4.541 4.340 0.000 0.000 0.291 20 R C 1.433 177.742 176.300 0.015 0.000 0.974 20 R CA 1.835 57.930 56.100 -0.007 0.000 1.077 20 R CB 0.054 30.331 30.300 -0.038 0.000 0.926 20 R HN 0.321 nan 8.270 nan 0.000 0.407 21 G N 3.484 112.285 108.800 0.001 0.000 2.179 21 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 21 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 21 G C -0.000 174.903 174.900 0.005 0.000 0.977 21 G CA 0.066 45.164 45.100 -0.002 0.000 0.641 21 G HN 0.592 nan 8.290 nan 0.000 0.533 22 R N 0.526 121.041 120.500 0.026 0.000 2.442 22 R HA 0.442 4.782 4.340 0.000 0.000 0.291 22 R C 0.287 176.569 176.300 -0.030 0.000 1.069 22 R CA -0.041 56.062 56.100 0.005 0.000 1.022 22 R CB 0.997 31.310 30.300 0.021 0.000 0.976 22 R HN 0.379 nan 8.270 nan 0.000 0.443 23 K N 2.858 123.232 120.400 -0.043 0.000 2.182 23 K HA 0.497 4.817 4.320 0.000 0.000 0.262 23 K C -0.877 175.681 176.600 -0.069 0.000 0.957 23 K CA -0.455 55.802 56.287 -0.051 0.000 0.842 23 K CB 1.007 33.483 32.500 -0.039 0.000 1.099 23 K HN 0.343 nan 8.250 nan 0.000 0.438 24 L N 5.213 126.392 121.223 -0.073 0.000 2.401 24 L HA 0.582 4.922 4.340 0.000 0.000 0.266 24 L C -2.341 174.490 176.870 -0.065 0.000 0.991 24 L CA -2.225 52.565 54.840 -0.084 0.000 0.818 24 L CB 2.174 44.166 42.059 -0.111 0.000 1.321 24 L HN 0.591 nan 8.230 nan 0.000 0.413 25 P HA 0.193 nan 4.420 nan 0.000 0.284 25 P C -0.627 176.646 177.300 -0.044 0.000 1.253 25 P CA -0.338 62.734 63.100 -0.047 0.000 0.800 25 P CB 1.745 33.419 31.700 -0.043 0.000 0.961 26 V N -0.427 119.466 119.914 -0.035 0.000 2.637 26 V HA 0.337 4.457 4.120 0.000 0.000 0.296 26 V C -2.764 173.317 176.094 -0.020 0.000 1.118 26 V CA -2.123 60.159 62.300 -0.030 0.000 1.230 26 V CB 0.143 31.947 31.823 -0.030 0.000 1.360 26 V HN 0.272 nan 8.190 nan 0.000 0.620 27 P HA 0.356 nan 4.420 nan 0.000 0.269 27 P C 0.124 177.419 177.300 -0.008 0.000 1.209 27 P CA 0.628 63.720 63.100 -0.014 0.000 0.776 27 P CB 0.318 32.010 31.700 -0.014 0.000 0.876 28 D N -1.278 119.118 120.400 -0.006 0.000 3.041 28 D HA -0.110 4.530 4.640 0.000 0.000 0.220 28 D C -0.218 176.083 176.300 0.003 0.000 1.157 28 D CA 1.129 55.129 54.000 -0.001 0.000 0.876 28 D CB -1.553 39.246 40.800 -0.001 0.000 1.107 28 D HN 0.323 nan 8.370 nan 0.000 0.422 29 S N -0.296 115.405 115.700 0.003 0.000 2.806 29 S HA 0.749 5.219 4.470 0.000 0.000 0.315 29 S C -2.209 172.398 174.600 0.011 0.000 1.127 29 S CA -0.935 57.270 58.200 0.008 0.000 0.918 29 S CB 2.049 65.253 63.200 0.006 0.000 1.240 29 S HN -0.010 nan 8.310 nan 0.000 0.552 30 P HA 0.439 nan 4.420 nan 0.000 0.288 30 P C 0.257 177.568 177.300 0.018 0.000 1.267 30 P CA -0.411 62.701 63.100 0.019 0.000 0.815 30 P CB 0.015 31.731 31.700 0.027 0.000 0.989 37 D N 0.258 120.621 120.400 -0.060 0.000 2.117 37 D HA -0.011 4.629 4.640 0.000 0.000 0.197 37 D C 2.068 178.312 176.300 -0.093 0.000 0.987 37 D CA 1.189 55.146 54.000 -0.071 0.000 0.829 37 D CB -0.034 40.731 40.800 -0.058 0.000 0.961 37 D HN 0.489 nan 8.370 nan 0.000 0.460 38 R N 0.243 120.682 120.500 -0.101 0.000 2.092 38 R HA -0.040 4.300 4.340 0.000 0.000 0.231 38 R C 2.295 178.467 176.300 -0.213 0.000 1.119 38 R CA 0.465 56.486 56.100 -0.131 0.000 0.970 38 R CB -0.172 30.064 30.300 -0.107 0.000 0.864 38 R HN 0.089 nan 8.270 nan 0.000 0.440 39 V N 0.686 120.450 119.914 -0.249 0.000 2.307 39 V HA -0.235 3.885 4.120 0.000 0.000 0.245 39 V C 2.292 178.206 176.094 -0.299 0.000 1.045 39 V CA 1.676 63.747 62.300 -0.381 0.000 1.024 39 V CB -0.425 31.169 31.823 -0.381 0.000 0.651 39 V HN 0.299 nan 8.190 nan 0.000 0.449 40 R N -0.344 120.061 120.500 -0.158 0.000 2.081 40 R HA -0.202 4.138 4.340 0.000 0.000 0.235 40 R C 2.394 178.706 176.300 0.021 0.000 1.131 40 R CA 1.759 57.852 56.100 -0.011 0.000 0.960 40 R CB -0.304 30.002 30.300 0.009 0.000 0.856 40 R HN 0.620 nan 8.270 nan 0.000 0.436 41 E N -0.142 120.006 120.200 -0.087 0.000 2.038 41 E HA -0.185 4.165 4.350 0.000 0.000 0.195 41 E C 1.578 178.059 176.600 -0.198 0.000 1.000 41 E CA 1.916 58.257 56.400 -0.097 0.000 0.803 41 E CB 0.115 29.751 29.700 -0.106 0.000 0.750 41 E HN 0.251 nan 8.360 nan 0.000 0.448 42 T N 1.619 115.962 114.554 -0.351 0.000 2.652 42 T HA -0.192 4.158 4.350 0.000 0.000 0.267 42 T C 1.817 175.916 174.700 -1.000 0.000 1.039 42 T CA 1.342 63.057 62.100 -0.641 0.000 1.153 42 T CB -0.361 68.089 68.868 -0.695 0.000 0.863 42 T HN 0.132 nan 8.240 nan 0.000 0.428 43 L N 0.366 121.091 121.223 -0.830 0.000 2.046 43 L HA 0.073 4.413 4.340 0.000 0.000 0.208 43 L C 1.868 178.442 176.870 -0.494 0.000 1.077 43 L CA 1.742 56.124 54.840 -0.765 0.000 0.747 43 L CB -0.847 40.754 42.059 -0.763 0.000 0.896 43 L HN 0.183 nan 8.230 nan 0.000 0.432 44 F N -0.266 119.560 119.950 -0.206 0.000 2.456 44 F HA -0.040 4.487 4.527 0.000 0.000 0.298 44 F C 2.151 177.928 175.800 -0.038 0.000 1.104 44 F CA 0.596 58.553 58.000 -0.071 0.000 1.435 44 F CB -0.644 38.312 39.000 -0.072 0.000 1.078 44 F HN 0.216 nan 8.300 nan 0.000 0.546 45 N N -0.373 118.339 118.700 0.020 0.000 2.084 45 N HA -0.191 4.549 4.740 0.000 0.000 0.190 45 N C 1.720 177.315 175.510 0.142 0.000 1.030 45 N CA 1.264 54.336 53.050 0.036 0.000 0.849 45 N CB -0.682 37.786 38.487 -0.033 0.000 1.012 45 N HN 0.210 nan 8.380 nan 0.000 0.423 46 W N 1.374 122.672 121.300 -0.003 0.000 2.338 46 W HA 0.023 4.683 4.660 -0.000 0.000 0.304 46 W C 1.812 178.331 176.519 -0.001 0.000 1.212 46 W CA 0.413 57.751 57.345 -0.012 0.000 1.264 46 W CB -1.084 28.362 29.460 -0.023 0.000 1.142 46 W HN 0.080 nan 8.180 nan 0.000 0.512 47 L N -0.026 121.315 121.223 0.197 0.000 2.591 47 L HA 0.098 4.438 4.340 0.000 0.000 0.228 47 L C 2.473 179.434 176.870 0.150 0.000 1.133 47 L CA 0.366 55.282 54.840 0.127 0.000 0.880 47 L CB -1.005 41.064 42.059 0.016 0.000 1.033 47 L HN -0.162 nan 8.230 nan 0.000 0.450 48 A N 1.742 124.657 122.820 0.158 0.000 1.892 48 A HA -0.141 4.179 4.320 0.000 0.000 0.218 48 A C 0.059 177.709 177.584 0.111 0.000 1.188 48 A CA 1.760 53.882 52.037 0.141 0.000 0.631 48 A CB -1.724 17.345 19.000 0.116 0.000 0.822 48 A HN 0.326 nan 8.150 nan 0.000 0.447 49 P HA -0.008 nan 4.420 nan 0.000 0.237 49 P C 0.760 178.100 177.300 0.067 0.000 1.178 49 P CA 1.689 64.833 63.100 0.074 0.000 0.766 49 P CB -0.051 31.689 31.700 0.067 0.000 0.876 50 V N -5.177 114.784 119.914 0.079 0.000 3.451 50 V HA 0.211 4.331 4.120 0.000 0.000 0.288 50 V C 1.921 178.064 176.094 0.082 0.000 1.502 50 V CA -0.164 62.175 62.300 0.065 0.000 1.026 50 V CB -0.621 31.230 31.823 0.047 0.000 0.840 50 V HN -0.141 nan 8.190 nan 0.000 0.437 51 I N 1.564 122.205 120.570 0.118 0.000 2.315 51 I HA 0.083 4.253 4.170 0.000 0.000 0.248 51 I C 0.993 177.195 176.117 0.141 0.000 1.117 51 I CA 1.239 62.634 61.300 0.159 0.000 1.404 51 I CB 0.217 38.363 38.000 0.243 0.000 1.071 51 I HN 0.142 nan 8.210 nan 0.000 0.419 52 V N 3.785 123.772 119.914 0.121 0.000 2.529 52 V HA 0.024 4.144 4.120 0.000 0.000 0.292 52 V C 0.602 176.746 176.094 0.084 0.000 1.028 52 V CA 0.578 62.946 62.300 0.113 0.000 1.074 52 V CB 0.078 31.944 31.823 0.072 0.000 0.958 52 V HN 0.562 nan 8.190 nan 0.000 0.481 53 D N 1.330 121.785 120.400 0.091 0.000 3.046 53 D HA -0.181 4.459 4.640 0.000 0.000 0.210 53 D C 0.568 176.909 176.300 0.069 0.000 1.124 53 D CA 1.410 55.452 54.000 0.070 0.000 0.986 53 D CB -1.157 39.669 40.800 0.042 0.000 1.118 53 D HN 0.921 nan 8.370 nan 0.000 0.416 54 A N 0.223 123.094 122.820 0.086 0.000 2.425 54 A HA 0.318 4.638 4.320 0.000 0.000 0.249 54 A C 0.710 178.355 177.584 0.101 0.000 1.084 54 A CA 0.073 52.159 52.037 0.082 0.000 0.781 54 A CB 0.599 19.652 19.000 0.088 0.000 1.019 54 A HN 0.000 nan 8.150 nan 0.000 0.490 55 Q N 0.521 120.378 119.800 0.095 0.000 2.294 55 Q HA 0.330 4.670 4.340 0.000 0.000 0.257 55 Q C -0.951 175.201 176.000 0.253 0.000 0.955 55 Q CA 0.184 56.076 55.803 0.148 0.000 0.936 55 Q CB 1.174 29.939 28.738 0.046 0.000 1.188 55 Q HN 0.758 nan 8.270 nan 0.000 0.420 56 C N 3.501 122.976 119.300 0.293 0.000 2.456 56 C HA 0.693 5.153 4.460 0.000 0.000 0.325 56 C C -0.312 174.754 174.990 0.127 0.000 1.217 56 C CA -0.927 58.208 59.018 0.195 0.000 1.687 56 C CB 0.995 28.871 27.740 0.227 0.000 2.270 56 C HN 0.734 nan 8.230 nan 0.000 0.499 57 L N 2.848 124.000 121.223 -0.119 0.000 2.381 57 L HA 0.620 4.960 4.340 0.000 0.000 0.274 57 L C -1.053 175.806 176.870 -0.018 0.000 0.988 57 L CA 0.296 54.975 54.840 -0.267 0.000 0.824 57 L CB 1.290 42.902 42.059 -0.744 0.000 1.263 57 L HN 0.645 nan 8.230 nan 0.000 0.410 58 D N 3.539 123.978 120.400 0.064 0.000 2.414 58 D HA 0.256 4.896 4.640 0.000 0.000 0.232 58 D C 0.478 176.737 176.300 -0.069 0.000 1.070 58 D CA -0.279 53.828 54.000 0.177 0.000 0.839 58 D CB 1.565 42.486 40.800 0.202 0.000 1.079 58 D HN 0.761 nan 8.370 nan 0.000 0.521 59 C N 3.007 122.243 119.300 -0.106 0.000 2.448 59 C HA 0.098 4.558 4.460 0.000 0.000 0.280 59 C C 0.734 175.201 174.990 -0.871 0.000 1.398 59 C CA 0.018 58.733 59.018 -0.505 0.000 1.774 59 C CB -1.051 26.383 27.740 -0.511 0.000 1.888 59 C HN 0.529 nan 8.230 nan 0.000 0.519 60 F N -0.710 119.222 119.950 -0.029 0.000 2.971 60 F HA 0.444 4.971 4.527 -0.000 0.000 0.373 60 F C 0.912 176.697 175.800 -0.026 0.000 1.288 60 F CA -0.200 57.773 58.000 -0.045 0.000 1.204 60 F CB -0.174 38.794 39.000 -0.052 0.000 1.852 60 F HN -0.036 nan 8.300 nan 0.000 0.624 61 A N 1.201 124.047 122.820 0.043 0.000 1.969 61 A HA 0.333 4.653 4.320 0.000 0.000 0.218 61 A C 2.172 179.771 177.584 0.024 0.000 1.169 61 A CA 1.502 53.551 52.037 0.020 0.000 0.635 61 A CB -0.987 17.994 19.000 -0.032 0.000 0.810 61 A HN 1.069 nan 8.150 nan 0.000 0.445 62 G N -0.314 108.506 108.800 0.033 0.000 2.665 62 G HA2 -0.459 3.501 3.960 0.000 0.000 0.326 62 G HA3 -0.459 3.501 3.960 0.000 0.000 0.326 62 G C 1.573 176.473 174.900 -0.001 0.000 1.231 62 G CA 2.324 47.439 45.100 0.025 0.000 0.992 62 G HN 1.584 nan 8.290 nan 0.000 0.549 63 S N 0.676 116.373 115.700 -0.005 0.000 2.442 63 S HA 0.275 4.745 4.470 0.000 0.000 0.236 63 S C 2.590 177.167 174.600 -0.038 0.000 1.007 63 S CA 1.787 59.974 58.200 -0.022 0.000 0.965 63 S CB -0.279 62.908 63.200 -0.021 0.000 0.773 63 S HN 2.854 nan 8.310 nan 0.000 0.504 64 G N 0.620 109.397 108.800 -0.039 0.000 2.176 64 G HA2 -0.205 3.755 3.960 0.000 0.000 0.253 64 G HA3 -0.205 3.755 3.960 0.000 0.000 0.253 64 G C 1.015 175.870 174.900 -0.075 0.000 0.979 64 G CA 0.438 45.506 45.100 -0.053 0.000 0.641 64 G HN 1.212 nan 8.290 nan 0.000 0.530 65 A N 0.024 122.799 122.820 -0.076 0.000 1.927 65 A HA 0.050 4.370 4.320 0.000 0.000 0.220 65 A C 2.457 179.955 177.584 -0.142 0.000 1.185 65 A CA 2.115 54.096 52.037 -0.094 0.000 0.639 65 A CB -0.366 18.591 19.000 -0.070 0.000 0.820 65 A HN 0.901 nan 8.150 nan 0.000 0.451 66 L N -1.448 119.654 121.223 -0.202 0.000 2.068 66 L HA -0.006 4.334 4.340 0.000 0.000 0.204 66 L C 2.904 179.583 176.870 -0.319 0.000 1.076 66 L CA 0.966 55.571 54.840 -0.393 0.000 0.753 66 L CB -0.992 40.548 42.059 -0.865 0.000 0.910 66 L HN 0.476 nan 8.230 nan 0.000 0.439 67 G N 0.403 109.090 108.800 -0.188 0.000 2.418 67 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 67 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 67 G C 1.640 176.566 174.900 0.044 0.000 1.158 67 G CA 0.550 45.660 45.100 0.017 0.000 0.771 67 G HN 0.188 nan 8.290 nan 0.000 0.545 68 L N -0.115 121.101 121.223 -0.011 0.000 2.056 68 L HA -0.001 4.339 4.340 0.000 0.000 0.207 68 L C 2.746 179.630 176.870 0.024 0.000 1.078 68 L CA 1.288 56.149 54.840 0.035 0.000 0.749 68 L CB -0.362 41.680 42.059 -0.029 0.000 0.901 68 L HN 0.199 nan 8.230 nan 0.000 0.433 69 E N 0.649 120.750 120.200 -0.164 0.000 2.085 69 E HA -0.217 4.133 4.350 0.000 0.000 0.194 69 E C 2.144 178.462 176.600 -0.469 0.000 0.994 69 E CA 1.568 57.705 56.400 -0.439 0.000 0.801 69 E CB -0.102 29.120 29.700 -0.796 0.000 0.743 69 E HN 0.385 nan 8.360 nan 0.000 0.453 70 A N 0.219 122.941 122.820 -0.163 0.000 1.877 70 A HA -0.145 4.175 4.320 0.000 0.000 0.216 70 A C 2.292 179.910 177.584 0.057 0.000 1.186 70 A CA 1.521 53.655 52.037 0.162 0.000 0.620 70 A CB -0.813 18.485 19.000 0.497 0.000 0.822 70 A HN 0.320 nan 8.150 nan 0.000 0.443 71 L N -0.689 120.579 121.223 0.074 0.000 2.079 71 L HA -0.172 4.168 4.340 0.000 0.000 0.210 71 L C 2.867 179.550 176.870 -0.311 0.000 1.081 71 L CA 1.491 56.356 54.840 0.043 0.000 0.752 71 L CB -0.475 41.751 42.059 0.278 0.000 0.896 71 L HN 0.459 nan 8.230 nan 0.000 0.433 72 S N 0.003 115.509 115.700 -0.322 0.000 2.383 72 S HA -0.140 4.330 4.470 0.000 0.000 0.229 72 S C 1.800 175.908 174.600 -0.820 0.000 1.030 72 S CA 1.179 58.916 58.200 -0.772 0.000 1.002 72 S CB -0.114 62.904 63.200 -0.304 0.000 0.829 72 S HN 0.367 nan 8.310 nan 0.000 0.467 73 R N -0.349 119.877 120.500 -0.457 0.000 2.423 73 R HA 0.163 4.503 4.340 0.000 0.000 0.248 73 R C -0.570 175.696 176.300 -0.058 0.000 1.019 73 R CA 0.061 56.003 56.100 -0.263 0.000 1.119 73 R CB -0.274 29.967 30.300 -0.099 0.000 1.176 73 R HN 0.479 nan 8.270 nan 0.000 0.526 74 Y N -1.909 118.310 120.300 -0.136 0.000 4.366 74 Y HA -0.291 4.259 4.550 0.000 0.000 0.236 74 Y C 0.503 176.394 175.900 -0.016 0.000 1.142 74 Y CA 0.023 58.067 58.100 -0.093 0.000 2.024 74 Y CB -2.468 35.940 38.460 -0.087 0.000 1.621 74 Y HN 0.288 nan 8.280 nan 0.000 0.694 75 A N 0.624 123.504 122.820 0.101 0.000 2.561 75 A HA 0.457 4.777 4.320 0.000 0.000 0.234 75 A C 1.533 179.186 177.584 0.114 0.000 1.055 75 A CA 0.567 52.679 52.037 0.126 0.000 0.756 75 A CB 0.292 19.383 19.000 0.152 0.000 0.986 75 A HN 1.043 nan 8.150 nan 0.000 0.505 76 A N 2.319 125.204 122.820 0.108 0.000 1.933 76 A HA 0.403 4.723 4.320 0.000 0.000 0.218 76 A C 1.287 178.932 177.584 0.101 0.000 1.175 76 A CA 1.806 53.899 52.037 0.093 0.000 0.628 76 A CB -0.440 18.604 19.000 0.074 0.000 0.814 76 A HN 2.289 nan 8.150 nan 0.000 0.444 77 G N -3.229 105.644 108.800 0.121 0.000 2.616 77 G HA2 0.645 4.605 3.960 0.000 0.000 0.294 77 G HA3 0.645 4.605 3.960 0.000 0.000 0.294 77 G C -1.293 173.710 174.900 0.171 0.000 1.489 77 G CA 0.122 45.303 45.100 0.134 0.000 0.836 77 G HN 1.165 nan 8.290 nan 0.000 0.527 78 A N 0.359 123.280 122.820 0.167 0.000 2.408 78 A HA 0.845 5.165 4.320 0.000 0.000 0.295 78 A C -0.415 177.252 177.584 0.139 0.000 1.040 78 A CA -0.524 51.619 52.037 0.176 0.000 0.707 78 A CB 1.847 20.951 19.000 0.174 0.000 1.235 78 A HN 0.875 nan 8.150 nan 0.000 0.418 79 T N 3.200 117.831 114.554 0.128 0.000 2.758 79 T HA 0.573 4.923 4.350 0.000 0.000 0.285 79 T C -0.506 174.164 174.700 -0.050 0.000 0.981 79 T CA -0.057 62.076 62.100 0.054 0.000 0.965 79 T CB 0.229 69.174 68.868 0.129 0.000 0.927 79 T HN 0.451 nan 8.240 nan 0.000 0.448 80 L N 4.886 126.056 121.223 -0.088 0.000 2.319 80 L HA 0.557 4.897 4.340 0.000 0.000 0.281 80 L C -0.583 176.154 176.870 -0.221 0.000 1.005 80 L CA -1.069 53.705 54.840 -0.111 0.000 0.828 80 L CB 1.232 43.261 42.059 -0.049 0.000 1.227 80 L HN 0.388 nan 8.230 nan 0.000 0.415 81 I N 2.742 123.130 120.570 -0.303 0.000 2.321 81 I HA 0.502 4.672 4.170 0.000 0.000 0.291 81 I C 0.030 175.987 176.117 -0.267 0.000 0.998 81 I CA -0.208 60.840 61.300 -0.421 0.000 1.227 81 I CB 1.286 38.896 38.000 -0.649 0.000 1.368 81 I HN 0.622 nan 8.210 nan 0.000 0.466 85 R N 2.569 123.072 120.500 0.005 0.000 2.073 85 R HA -0.097 4.243 4.340 0.000 0.000 0.234 85 R C 1.866 178.163 176.300 -0.004 0.000 1.134 85 R CA 1.917 58.016 56.100 -0.001 0.000 0.952 85 R CB -0.123 30.179 30.300 0.003 0.000 0.850 85 R HN 0.438 nan 8.270 nan 0.000 0.433 86 A N 0.441 123.260 122.820 -0.001 0.000 1.883 86 A HA -0.148 4.172 4.320 0.000 0.000 0.217 86 A C 2.309 179.888 177.584 -0.009 0.000 1.186 86 A CA 1.902 53.936 52.037 -0.005 0.000 0.624 86 A CB -0.737 18.262 19.000 -0.001 0.000 0.822 86 A HN 0.244 nan 8.150 nan 0.000 0.444 87 V N -0.222 119.688 119.914 -0.007 0.000 2.343 87 V HA -0.227 3.893 4.120 0.000 0.000 0.247 87 V C 2.788 178.870 176.094 -0.020 0.000 1.051 87 V CA 2.271 64.565 62.300 -0.011 0.000 1.036 87 V CB -0.915 30.907 31.823 -0.002 0.000 0.654 87 V HN 0.568 nan 8.190 nan 0.000 0.451 88 S N -0.563 115.124 115.700 -0.022 0.000 2.365 88 S HA -0.325 4.145 4.470 0.000 0.000 0.225 88 S C 2.016 176.598 174.600 -0.030 0.000 1.039 88 S CA 1.918 60.099 58.200 -0.032 0.000 1.033 88 S CB -0.370 62.811 63.200 -0.032 0.000 0.887 88 S HN 0.666 nan 8.310 nan 0.000 0.447 89 Q N 0.183 119.969 119.800 -0.024 0.000 2.096 89 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 89 Q C 2.405 178.387 176.000 -0.030 0.000 0.982 89 Q CA 1.493 57.282 55.803 -0.024 0.000 0.850 89 Q CB -0.199 28.529 28.738 -0.018 0.000 0.901 89 Q HN 0.363 nan 8.270 nan 0.000 0.422 90 Q N 0.555 120.336 119.800 -0.030 0.000 2.119 90 Q HA -0.143 4.197 4.340 0.000 0.000 0.201 90 Q C 1.803 177.774 176.000 -0.048 0.000 0.972 90 Q CA 0.976 56.757 55.803 -0.038 0.000 0.847 90 Q CB -0.305 28.413 28.738 -0.033 0.000 0.903 90 Q HN 0.275 nan 8.270 nan 0.000 0.433 91 L N 0.094 121.289 121.223 -0.046 0.000 2.012 91 L HA -0.119 4.221 4.340 0.000 0.000 0.210 91 L C 2.033 178.867 176.870 -0.059 0.000 1.073 91 L CA 1.684 56.491 54.840 -0.054 0.000 0.748 91 L CB -0.846 41.185 42.059 -0.047 0.000 0.891 91 L HN 0.371 nan 8.230 nan 0.000 0.431 92 I N -0.732 119.809 120.570 -0.049 0.000 2.208 92 I HA -0.361 3.809 4.170 0.000 0.000 0.245 92 I C 2.430 178.514 176.117 -0.055 0.000 1.097 92 I CA 1.371 62.644 61.300 -0.045 0.000 1.363 92 I CB -0.337 37.643 38.000 -0.033 0.000 1.051 92 I HN 0.256 nan 8.210 nan 0.000 0.413 93 K N 0.457 120.824 120.400 -0.055 0.000 2.063 93 K HA -0.172 4.148 4.320 0.000 0.000 0.208 93 K C 1.920 178.467 176.600 -0.087 0.000 1.048 93 K CA 1.473 57.723 56.287 -0.061 0.000 0.928 93 K CB -0.255 32.213 32.500 -0.053 0.000 0.713 93 K HN 0.286 nan 8.250 nan 0.000 0.442 94 N N 1.070 119.710 118.700 -0.100 0.000 2.188 94 N HA -0.098 4.642 4.740 0.000 0.000 0.184 94 N C 1.853 177.247 175.510 -0.193 0.000 1.018 94 N CA 0.961 53.926 53.050 -0.142 0.000 0.858 94 N CB -0.214 38.193 38.487 -0.133 0.000 0.989 94 N HN 0.116 nan 8.380 nan 0.000 0.426 95 L N 0.627 121.757 121.223 -0.155 0.000 2.083 95 L HA -0.129 4.211 4.340 0.000 0.000 0.209 95 L C 2.390 179.169 176.870 -0.151 0.000 1.083 95 L CA 1.156 55.898 54.840 -0.163 0.000 0.752 95 L CB -0.474 41.533 42.059 -0.087 0.000 0.899 95 L HN 0.112 nan 8.230 nan 0.000 0.433 96 A N -0.476 122.278 122.820 -0.109 0.000 1.877 96 A HA -0.217 4.103 4.320 0.000 0.000 0.216 96 A C 2.360 179.876 177.584 -0.113 0.000 1.186 96 A CA 2.337 54.322 52.037 -0.086 0.000 0.620 96 A CB -1.007 17.957 19.000 -0.060 0.000 0.822 96 A HN 0.364 nan 8.150 nan 0.000 0.443 97 T N 0.475 114.945 114.554 -0.140 0.000 2.685 97 T HA -0.167 4.183 4.350 0.000 0.000 0.268 97 T C 1.580 176.140 174.700 -0.233 0.000 1.034 97 T CA 1.765 63.767 62.100 -0.163 0.000 1.149 97 T CB -0.397 68.366 68.868 -0.175 0.000 0.860 97 T HN 0.376 nan 8.240 nan 0.000 0.449 98 L N -0.114 120.888 121.223 -0.368 0.000 2.554 98 L HA 0.196 4.536 4.340 0.000 0.000 0.226 98 L C 0.924 177.623 176.870 -0.285 0.000 1.137 98 L CA 0.260 54.727 54.840 -0.621 0.000 0.863 98 L CB -0.217 41.075 42.059 -1.278 0.000 0.985 98 L HN 0.221 nan 8.230 nan 0.000 0.451 99 K N 0.087 120.404 120.400 -0.138 0.000 3.071 99 K HA -0.190 4.130 4.320 0.000 0.000 0.265 99 K C 0.160 176.797 176.600 0.062 0.000 1.060 99 K CA 0.402 56.682 56.287 -0.011 0.000 0.767 99 K CB -1.238 31.288 32.500 0.045 0.000 1.241 99 K HN 0.361 nan 8.250 nan 0.000 0.486 100 A N 0.267 123.097 122.820 0.016 0.000 2.650 100 A HA 0.488 4.808 4.320 0.000 0.000 0.320 100 A C 1.354 178.986 177.584 0.080 0.000 1.466 100 A CA 0.230 52.342 52.037 0.125 0.000 1.099 100 A CB 0.458 19.526 19.000 0.114 0.000 1.136 100 A HN 0.444 nan 8.150 nan 0.000 0.532 101 G N 1.747 110.601 108.800 0.091 0.000 2.572 101 G HA2 -0.121 3.839 3.960 0.000 0.000 0.216 101 G HA3 -0.121 3.839 3.960 0.000 0.000 0.216 101 G C 0.726 175.672 174.900 0.076 0.000 1.133 101 G CA 0.509 45.650 45.100 0.068 0.000 0.791 101 G HN 0.793 nan 8.290 nan 0.000 0.538 102 N N 0.800 119.560 118.700 0.100 0.000 2.843 102 N HA 0.464 5.204 4.740 0.000 0.000 0.284 102 N C -0.133 175.440 175.510 0.105 0.000 1.274 102 N CA 0.306 53.416 53.050 0.099 0.000 1.045 102 N CB 0.238 38.788 38.487 0.105 0.000 1.370 102 N HN 0.248 nan 8.380 nan 0.000 0.525 103 A N 0.553 123.426 122.820 0.088 0.000 2.612 103 A HA 0.801 5.121 4.320 0.000 0.000 0.293 103 A C -0.954 176.664 177.584 0.057 0.000 1.075 103 A CA -1.067 51.019 52.037 0.081 0.000 0.680 103 A CB 1.667 20.714 19.000 0.079 0.000 1.279 103 A HN 0.525 nan 8.150 nan 0.000 0.411 104 R N -0.366 120.162 120.500 0.047 0.000 2.774 104 R HA 0.838 5.178 4.340 0.000 0.000 0.272 104 R C -1.917 174.376 176.300 -0.012 0.000 1.000 104 R CA -0.828 55.287 56.100 0.024 0.000 0.906 104 R CB 1.768 32.093 30.300 0.042 0.000 1.227 104 R HN 0.466 nan 8.270 nan 0.000 0.468 105 V N 1.881 121.776 119.914 -0.031 0.000 2.487 105 V HA 0.436 4.556 4.120 0.000 0.000 0.298 105 V C -0.707 175.337 176.094 -0.084 0.000 1.028 105 V CA -0.816 61.444 62.300 -0.067 0.000 0.860 105 V CB 1.893 33.685 31.823 -0.052 0.000 0.991 105 V HN 0.577 nan 8.190 nan 0.000 0.427 106 V N 3.878 123.698 119.914 -0.158 0.000 2.384 106 V HA 0.372 4.492 4.120 0.000 0.000 0.287 106 V C 0.147 176.143 176.094 -0.164 0.000 1.020 106 V CA -0.713 61.484 62.300 -0.171 0.000 0.850 106 V CB 1.777 33.410 31.823 -0.316 0.000 0.987 106 V HN 0.874 nan 8.190 nan 0.000 0.436 107 N N 3.713 122.362 118.700 -0.085 0.000 2.508 107 N HA 0.264 5.004 4.740 0.000 0.000 0.253 107 N C -0.559 174.922 175.510 -0.048 0.000 1.145 107 N CA 0.502 53.515 53.050 -0.061 0.000 0.973 107 N CB 0.571 39.042 38.487 -0.028 0.000 1.305 107 N HN 0.739 nan 8.380 nan 0.000 0.506 108 S N 2.345 117.996 115.700 -0.081 0.000 2.550 108 S HA 0.388 4.858 4.470 0.000 0.000 0.270 108 S C -1.075 173.494 174.600 -0.052 0.000 1.145 108 S CA -1.041 57.138 58.200 -0.034 0.000 0.852 108 S CB 0.377 63.584 63.200 0.012 0.000 1.119 108 S HN 0.724 nan 8.310 nan 0.000 0.465 109 N N 2.239 120.941 118.700 0.003 0.000 2.482 109 N HA 0.568 5.308 4.740 0.000 0.000 0.260 109 N C 0.272 175.762 175.510 -0.032 0.000 1.236 109 N CA -0.172 52.880 53.050 0.003 0.000 0.938 109 N CB 0.793 39.316 38.487 0.060 0.000 1.128 109 N HN 0.731 nan 8.380 nan 0.000 0.448 113 F N 3.510 123.437 119.950 -0.040 0.000 2.134 113 F HA 0.154 4.681 4.527 0.000 0.000 0.299 113 F C 1.578 177.372 175.800 -0.010 0.000 1.097 113 F CA 1.649 59.619 58.000 -0.050 0.000 1.264 113 F CB -0.223 38.682 39.000 -0.159 0.000 1.001 113 F HN 0.151 nan 8.300 nan 0.000 0.479 114 L N -0.100 121.007 121.223 -0.193 0.000 2.418 114 L HA 0.122 4.462 4.340 0.000 0.000 0.218 114 L C 1.530 178.507 176.870 0.177 0.000 1.125 114 L CA 0.424 55.137 54.840 -0.212 0.000 0.835 114 L CB -0.801 41.081 42.059 -0.294 0.000 0.953 114 L HN 0.145 nan 8.230 nan 0.000 0.454 115 A N 1.381 124.243 122.820 0.071 0.000 3.077 115 A HA 0.336 4.656 4.320 0.000 0.000 0.255 115 A C 0.167 177.788 177.584 0.061 0.000 1.728 115 A CA -0.132 51.956 52.037 0.085 0.000 1.383 115 A CB -0.674 18.358 19.000 0.052 0.000 1.097 115 A HN 0.517 nan 8.150 nan 0.000 0.634 116 Q N -0.906 118.949 119.800 0.092 0.000 2.738 116 Q HA 0.406 4.746 4.340 0.000 0.000 0.301 116 Q C -0.784 175.167 176.000 -0.083 0.000 0.901 116 Q CA -1.152 54.655 55.803 0.006 0.000 0.756 116 Q CB 0.697 29.422 28.738 -0.021 0.000 1.463 116 Q HN 0.182 nan 8.270 nan 0.000 0.432 117 K N 0.541 120.844 120.400 -0.162 0.000 2.419 117 K HA 0.295 4.615 4.320 0.000 0.000 0.282 117 K C -0.121 176.140 176.600 -0.565 0.000 1.056 117 K CA 0.576 56.689 56.287 -0.290 0.000 1.035 117 K CB 0.072 32.454 32.500 -0.197 0.000 0.921 117 K HN 0.660 nan 8.250 nan 0.000 0.472 118 G N 1.779 109.962 108.800 -1.029 0.000 2.537 118 G HA2 0.252 4.212 3.960 0.000 0.000 0.297 118 G HA3 0.252 4.212 3.960 0.000 0.000 0.297 118 G C -0.943 173.371 174.900 -0.975 0.000 1.310 118 G CA -0.488 43.431 45.100 -1.969 0.000 1.027 118 G HN 0.544 nan 8.290 nan 0.000 0.505 119 T N 0.997 115.104 114.554 -0.746 0.000 2.863 119 T HA 0.617 4.967 4.350 0.000 0.000 0.285 119 T C -2.658 171.984 174.700 -0.096 0.000 1.009 119 T CA -1.601 60.344 62.100 -0.259 0.000 0.989 119 T CB 1.920 70.720 68.868 -0.113 0.000 1.004 119 T HN 0.271 nan 8.240 nan 0.000 0.455 120 P HA 0.296 nan 4.420 nan 0.000 0.271 120 P C -1.166 176.039 177.300 -0.160 0.000 1.220 120 P CA -0.096 62.977 63.100 -0.044 0.000 0.768 120 P CB 0.284 31.950 31.700 -0.056 0.000 0.848 121 H N 1.086 120.217 119.070 0.101 0.000 2.622 121 H HA 0.325 4.881 4.556 -0.000 0.000 0.363 121 H C 1.390 176.726 175.328 0.013 0.000 1.151 121 H CA -0.599 55.494 56.048 0.075 0.000 1.184 121 H CB 1.180 31.006 29.762 0.107 0.000 1.643 121 H HN 0.299 nan 8.280 nan 0.000 0.531 122 N N 1.305 120.065 118.700 0.099 0.000 2.300 122 N HA 0.015 4.755 4.740 0.000 0.000 0.179 122 N C -0.200 175.295 175.510 -0.026 0.000 1.016 122 N CA 1.140 54.202 53.050 0.021 0.000 0.876 122 N CB 0.865 39.364 38.487 0.019 0.000 0.979 122 N HN 0.439 nan 8.380 nan 0.000 0.432 123 I N 1.013 121.562 120.570 -0.036 0.000 2.534 123 I HA 0.266 4.436 4.170 0.000 0.000 0.288 123 I C -1.138 174.785 176.117 -0.323 0.000 1.077 123 I CA -0.650 60.526 61.300 -0.206 0.000 1.051 123 I CB 2.798 40.644 38.000 -0.257 0.000 1.234 123 I HN -0.360 nan 8.210 nan 0.000 0.425 124 V N 6.058 125.748 119.914 -0.373 0.000 2.638 124 V HA 0.467 4.587 4.120 0.000 0.000 0.306 124 V C -0.861 175.066 176.094 -0.278 0.000 1.052 124 V CA -0.652 61.466 62.300 -0.303 0.000 0.885 124 V CB 1.861 33.630 31.823 -0.090 0.000 0.999 124 V HN 0.350 nan 8.190 nan 0.000 0.424 125 F N 3.243 123.277 119.950 0.139 0.000 2.415 125 F HA 0.640 5.167 4.527 -0.000 0.000 0.348 125 F C 0.188 176.142 175.800 0.258 0.000 1.119 125 F CA -0.903 57.254 58.000 0.262 0.000 1.069 125 F CB 1.782 40.919 39.000 0.227 0.000 1.124 125 F HN 0.161 nan 8.300 nan 0.000 0.472 126 V N 2.477 122.669 119.914 0.463 0.000 2.320 126 V HA 0.238 4.358 4.120 0.000 0.000 0.268 126 V C -1.006 175.224 176.094 0.226 0.000 1.021 126 V CA -0.500 62.019 62.300 0.365 0.000 0.813 126 V CB 1.015 33.002 31.823 0.273 0.000 1.054 126 V HN 0.682 nan 8.190 nan 0.000 0.444 127 D N 5.631 126.185 120.400 0.257 0.000 2.441 127 D HA 0.362 5.002 4.640 0.000 0.000 0.287 127 D C -2.377 173.803 176.300 -0.201 0.000 1.198 127 D CA -1.635 52.404 54.000 0.066 0.000 0.894 127 D CB 1.777 42.710 40.800 0.222 0.000 1.070 127 D HN 0.279 nan 8.370 nan 0.000 0.499 128 P HA 0.159 nan 4.420 nan 0.000 0.272 128 P C -1.839 175.071 177.300 -0.649 0.000 1.223 128 P CA -1.085 61.248 63.100 -1.278 0.000 0.784 128 P CB 0.806 31.742 31.700 -1.274 0.000 0.923 129 P HA -0.075 nan 4.420 nan 0.000 0.220 129 P C 0.054 177.287 177.300 -0.112 0.000 1.148 129 P CA 1.462 64.416 63.100 -0.244 0.000 0.803 129 P CB -0.115 31.504 31.700 -0.135 0.000 0.782 130 F N -4.470 115.376 119.950 -0.173 0.000 2.645 130 F HA 0.689 5.216 4.527 0.000 0.000 0.310 130 F C 1.014 176.722 175.800 -0.152 0.000 1.102 130 F CA -1.460 56.466 58.000 -0.124 0.000 0.952 130 F CB 0.524 39.477 39.000 -0.078 0.000 1.326 130 F HN -0.529 nan 8.300 nan 0.000 0.456 131 R N -0.100 120.453 120.500 0.087 0.000 2.087 131 R HA 0.283 4.623 4.340 0.000 0.000 0.216 131 R C 0.351 176.687 176.300 0.060 0.000 1.114 131 R CA 0.407 56.494 56.100 -0.023 0.000 1.002 131 R CB -0.031 30.252 30.300 -0.029 0.000 0.903 131 R HN 0.498 nan 8.270 nan 0.000 0.445 132 R N 0.509 121.099 120.500 0.151 0.000 2.316 132 R HA 0.204 4.544 4.340 0.000 0.000 0.314 132 R C 0.200 176.623 176.300 0.204 0.000 1.069 132 R CA 0.973 57.144 56.100 0.119 0.000 0.959 132 R CB 0.658 30.998 30.300 0.066 0.000 0.987 132 R HN 0.611 nan 8.270 nan 0.000 0.446 133 G N 2.357 111.239 108.800 0.136 0.000 2.232 133 G HA2 -0.247 3.713 3.960 0.000 0.000 0.226 133 G HA3 -0.247 3.713 3.960 0.000 0.000 0.226 133 G C 0.507 175.482 174.900 0.126 0.000 0.996 133 G CA -0.092 45.108 45.100 0.167 0.000 0.626 133 G HN 0.551 nan 8.290 nan 0.000 0.509 134 L N -1.022 120.223 121.223 0.038 0.000 2.586 134 L HA 0.423 4.763 4.340 0.000 0.000 0.204 134 L C 2.374 179.226 176.870 -0.029 0.000 1.053 134 L CA 0.635 55.443 54.840 -0.054 0.000 0.856 134 L CB -0.373 41.468 42.059 -0.364 0.000 1.192 134 L HN 0.202 nan 8.230 nan 0.000 0.484 135 L N 0.823 122.004 121.223 -0.070 0.000 1.988 135 L HA -0.146 4.194 4.340 0.000 0.000 0.207 135 L C 2.264 179.111 176.870 -0.038 0.000 1.071 135 L CA 2.031 56.836 54.840 -0.058 0.000 0.744 135 L CB -0.275 41.739 42.059 -0.075 0.000 0.893 135 L HN 0.116 nan 8.230 nan 0.000 0.433 136 E N -0.547 119.621 120.200 -0.054 0.000 2.110 136 E HA -0.223 4.127 4.350 0.000 0.000 0.193 136 E C 2.050 178.608 176.600 -0.069 0.000 0.988 136 E CA 1.275 57.623 56.400 -0.087 0.000 0.804 136 E CB -0.014 29.636 29.700 -0.084 0.000 0.745 136 E HN 0.481 nan 8.360 nan 0.000 0.458 137 E N -0.553 119.635 120.200 -0.021 0.000 2.085 137 E HA -0.160 4.190 4.350 0.000 0.000 0.194 137 E C 2.043 178.653 176.600 0.017 0.000 0.994 137 E CA 1.721 58.123 56.400 0.003 0.000 0.801 137 E CB -0.276 29.444 29.700 0.033 0.000 0.743 137 E HN 0.159 nan 8.360 nan 0.000 0.453 138 T N 0.535 115.117 114.554 0.047 0.000 2.737 138 T HA -0.069 4.281 4.350 0.000 0.000 0.265 138 T C 1.928 176.663 174.700 0.057 0.000 1.038 138 T CA 0.942 63.088 62.100 0.077 0.000 1.144 138 T CB -0.283 68.699 68.868 0.189 0.000 0.866 138 T HN 0.081 nan 8.240 nan 0.000 0.434 139 I N 1.557 122.132 120.570 0.009 0.000 2.194 139 I HA -0.277 3.893 4.170 0.000 0.000 0.246 139 I C 2.275 178.315 176.117 -0.129 0.000 1.093 139 I CA 1.521 62.766 61.300 -0.092 0.000 1.355 139 I CB -0.438 37.353 38.000 -0.350 0.000 1.046 139 I HN 0.350 nan 8.210 nan 0.000 0.413 140 N N 0.277 118.910 118.700 -0.112 0.000 2.171 140 N HA -0.087 4.653 4.740 0.000 0.000 0.184 140 N C 1.917 177.444 175.510 0.028 0.000 1.021 140 N CA 0.727 53.729 53.050 -0.081 0.000 0.854 140 N CB -0.001 38.440 38.487 -0.077 0.000 0.994 140 N HN 0.215 nan 8.380 nan 0.000 0.426 141 L N 0.919 122.180 121.223 0.063 0.000 2.046 141 L HA -0.161 4.179 4.340 0.000 0.000 0.208 141 L C 2.115 179.146 176.870 0.269 0.000 1.077 141 L CA 0.889 55.809 54.840 0.134 0.000 0.747 141 L CB -0.456 41.658 42.059 0.091 0.000 0.896 141 L HN 0.213 nan 8.230 nan 0.000 0.432 142 L N -0.407 120.963 121.223 0.245 0.000 1.990 142 L HA -0.259 4.081 4.340 0.000 0.000 0.213 142 L C 2.709 179.821 176.870 0.404 0.000 1.072 142 L CA 1.481 56.548 54.840 0.378 0.000 0.755 142 L CB -0.508 41.755 42.059 0.340 0.000 0.889 142 L HN 0.271 nan 8.230 nan 0.000 0.432 143 E N 0.346 120.749 120.200 0.339 0.000 2.077 143 E HA -0.213 4.137 4.350 0.000 0.000 0.193 143 E C 1.660 178.370 176.600 0.183 0.000 0.989 143 E CA 1.632 58.213 56.400 0.303 0.000 0.800 143 E CB -0.062 29.770 29.700 0.220 0.000 0.746 143 E HN 0.383 nan 8.360 nan 0.000 0.452 144 D N -0.670 119.815 120.400 0.141 0.000 2.289 144 D HA 0.005 4.645 4.640 0.000 0.000 0.207 144 D C 0.475 176.814 176.300 0.064 0.000 0.966 144 D CA 0.636 54.686 54.000 0.083 0.000 0.868 144 D CB -0.167 40.668 40.800 0.058 0.000 0.943 144 D HN 0.290 nan 8.370 nan 0.000 0.514 145 N N -0.590 118.174 118.700 0.107 0.000 2.238 145 N HA 0.276 5.016 4.740 0.000 0.000 0.222 145 N C 0.611 175.950 175.510 -0.285 0.000 1.133 145 N CA 0.122 53.157 53.050 -0.025 0.000 0.854 145 N CB 1.371 39.919 38.487 0.101 0.000 1.041 145 N HN 0.035 nan 8.380 nan 0.000 0.510 146 G N 0.312 109.028 108.800 -0.141 0.000 2.147 146 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 146 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 146 G C 0.290 175.054 174.900 -0.225 0.000 1.005 146 G CA -0.200 44.782 45.100 -0.197 0.000 0.713 146 G HN 0.518 nan 8.290 nan 0.000 0.515 147 W N -0.119 121.231 121.300 0.083 0.000 3.047 147 W HA 0.529 5.189 4.660 -0.000 0.000 0.250 147 W C 1.215 177.838 176.519 0.173 0.000 1.314 147 W CA -0.157 57.279 57.345 0.152 0.000 1.540 147 W CB 0.312 29.852 29.460 0.134 0.000 1.127 147 W HN 0.181 nan 8.180 nan 0.000 0.679 148 L N 0.257 121.633 121.223 0.256 0.000 2.346 148 L HA 0.651 4.991 4.340 0.000 0.000 0.276 148 L C 0.527 177.436 176.870 0.066 0.000 1.006 148 L CA -1.259 53.673 54.840 0.154 0.000 0.817 148 L CB 1.097 43.215 42.059 0.099 0.000 1.272 148 L HN -0.274 nan 8.230 nan 0.000 0.421 149 A N 1.258 124.099 122.820 0.035 0.000 2.346 149 A HA 0.153 4.473 4.320 0.000 0.000 0.252 149 A C -0.221 177.348 177.584 -0.025 0.000 1.089 149 A CA -0.291 51.743 52.037 -0.006 0.000 0.797 149 A CB 0.214 19.205 19.000 -0.015 0.000 1.047 149 A HN 0.785 nan 8.150 nan 0.000 0.494 150 D N 0.457 120.840 120.400 -0.028 0.000 2.531 150 D HA 0.087 4.727 4.640 0.000 0.000 0.239 150 D C 0.250 176.515 176.300 -0.058 0.000 1.144 150 D CA 1.449 55.427 54.000 -0.037 0.000 0.869 150 D CB -0.120 40.663 40.800 -0.029 0.000 1.160 150 D HN 0.609 nan 8.370 nan 0.000 0.484 151 E N 0.022 120.171 120.200 -0.084 0.000 2.868 151 E HA -0.253 4.097 4.350 0.000 0.000 0.278 151 E C -0.279 176.236 176.600 -0.141 0.000 1.009 151 E CA 0.402 56.731 56.400 -0.118 0.000 0.856 151 E CB -1.855 27.788 29.700 -0.095 0.000 1.428 151 E HN 0.575 nan 8.360 nan 0.000 0.423 152 A N 0.689 123.422 122.820 -0.145 0.000 2.520 152 A HA 0.376 4.696 4.320 0.000 0.000 0.235 152 A C 0.360 177.807 177.584 -0.229 0.000 1.065 152 A CA 0.294 52.240 52.037 -0.153 0.000 0.764 152 A CB 0.332 19.256 19.000 -0.127 0.000 1.002 152 A HN 0.257 nan 8.150 nan 0.000 0.502 153 L N 1.889 123.002 121.223 -0.184 0.000 2.296 153 L HA 0.477 4.817 4.340 0.000 0.000 0.286 153 L C -1.018 175.755 176.870 -0.162 0.000 1.023 153 L CA -0.368 54.369 54.840 -0.172 0.000 0.812 153 L CB 1.403 43.406 42.059 -0.095 0.000 1.223 153 L HN 0.539 nan 8.230 nan 0.000 0.421 154 I N 3.331 123.820 120.570 -0.136 0.000 2.389 154 I HA 0.236 4.406 4.170 0.000 0.000 0.288 154 I C -0.623 175.622 176.117 0.213 0.000 0.999 154 I CA -0.424 60.859 61.300 -0.028 0.000 1.129 154 I CB 1.268 39.178 38.000 -0.150 0.000 1.288 154 I HN 0.310 nan 8.210 nan 0.000 0.444 155 Y N 7.148 127.521 120.300 0.121 0.000 2.336 155 Y HA 0.683 5.233 4.550 0.000 0.000 0.335 155 Y C -0.811 175.278 175.900 0.314 0.000 1.046 155 Y CA -0.559 57.697 58.100 0.261 0.000 1.198 155 Y CB 0.913 39.571 38.460 0.330 0.000 1.182 155 Y HN 0.337 nan 8.280 nan 0.000 0.502 156 V N 6.962 126.753 119.914 -0.205 0.000 2.531 156 V HA 0.319 4.439 4.120 0.000 0.000 0.301 156 V C -0.773 175.090 176.094 -0.386 0.000 1.034 156 V CA -1.067 61.147 62.300 -0.144 0.000 0.865 156 V CB 1.661 33.603 31.823 0.198 0.000 0.995 156 V HN 0.788 nan 8.190 nan 0.000 0.424 157 E N 2.780 122.772 120.200 -0.347 0.000 2.187 157 E HA 0.732 5.082 4.350 0.000 0.000 0.268 157 E C -1.071 175.416 176.600 -0.189 0.000 0.896 157 E CA -0.204 56.026 56.400 -0.284 0.000 0.766 157 E CB 1.814 31.429 29.700 -0.142 0.000 1.142 157 E HN 0.683 nan 8.360 nan 0.000 0.408 158 S N 3.110 118.681 115.700 -0.215 0.000 2.542 158 S HA 0.223 4.693 4.470 0.000 0.000 0.276 158 S C -1.599 172.908 174.600 -0.156 0.000 1.148 158 S CA -0.822 57.291 58.200 -0.144 0.000 0.886 158 S CB 1.210 64.361 63.200 -0.082 0.000 1.109 158 S HN 0.537 nan 8.310 nan 0.000 0.458 159 E N 1.879 122.015 120.200 -0.106 0.000 2.414 159 E HA 0.124 4.474 4.350 0.000 0.000 0.263 159 E C 1.255 177.817 176.600 -0.064 0.000 1.000 159 E CA 0.065 56.413 56.400 -0.086 0.000 0.914 159 E CB 0.544 30.215 29.700 -0.049 0.000 0.948 159 E HN 0.394 nan 8.360 nan 0.000 0.444 160 V N 3.012 122.891 119.914 -0.058 0.000 2.317 160 V HA -0.346 3.774 4.120 0.000 0.000 0.251 160 V C 2.123 178.206 176.094 -0.018 0.000 1.065 160 V CA 2.372 64.653 62.300 -0.032 0.000 1.049 160 V CB -0.481 31.331 31.823 -0.017 0.000 0.651 160 V HN 0.812 nan 8.190 nan 0.000 0.450 161 E N 0.347 120.537 120.200 -0.017 0.000 2.171 161 E HA -0.286 4.064 4.350 0.000 0.000 0.197 161 E C 1.918 178.512 176.600 -0.010 0.000 0.997 161 E CA 1.875 58.268 56.400 -0.011 0.000 0.810 161 E CB -0.263 29.431 29.700 -0.010 0.000 0.738 161 E HN 0.780 nan 8.360 nan 0.000 0.467 162 N N -0.381 118.310 118.700 -0.015 0.000 2.381 162 N HA -0.022 4.718 4.740 0.000 0.000 0.182 162 N C 0.782 176.288 175.510 -0.008 0.000 1.025 162 N CA 0.156 53.198 53.050 -0.013 0.000 0.888 162 N CB 0.049 38.525 38.487 -0.019 0.000 0.965 162 N HN 0.278 nan 8.380 nan 0.000 0.438 163 G N 0.798 109.595 108.800 -0.004 0.000 2.750 163 G HA2 -0.288 3.672 3.960 0.000 0.000 0.228 163 G HA3 -0.288 3.672 3.960 0.000 0.000 0.228 163 G C -0.492 174.417 174.900 0.015 0.000 1.367 163 G CA -0.772 44.331 45.100 0.005 0.000 0.871 163 G HN 0.133 nan 8.290 nan 0.000 0.560 164 L N 2.412 123.652 121.223 0.029 0.000 2.410 164 L HA 0.337 4.677 4.340 0.000 0.000 0.273 164 L C -0.947 175.947 176.870 0.041 0.000 1.152 164 L CA -1.281 53.595 54.840 0.060 0.000 0.855 164 L CB 0.452 42.557 42.059 0.077 0.000 1.129 164 L HN 0.540 nan 8.230 nan 0.000 0.463 165 P HA 0.084 nan 4.420 nan 0.000 0.272 165 P C -0.602 176.654 177.300 -0.074 0.000 1.223 165 P CA -0.474 62.611 63.100 -0.026 0.000 0.784 165 P CB 0.440 32.109 31.700 -0.051 0.000 0.923 166 T N 1.373 115.861 114.554 -0.110 0.000 2.799 166 T HA 0.317 4.667 4.350 0.000 0.000 0.296 166 T C 0.483 175.010 174.700 -0.290 0.000 0.947 166 T CA -0.217 61.792 62.100 -0.152 0.000 1.141 166 T CB -0.144 68.651 68.868 -0.122 0.000 0.891 166 T HN 0.350 nan 8.240 nan 0.000 0.533 167 V N 2.207 121.917 119.914 -0.341 0.000 2.960 167 V HA 0.791 4.911 4.120 0.000 0.000 0.315 167 V C -2.716 173.066 176.094 -0.519 0.000 1.087 167 V CA -2.946 58.975 62.300 -0.632 0.000 0.982 167 V CB 1.124 32.563 31.823 -0.640 0.000 1.039 167 V HN 0.495 nan 8.190 nan 0.000 0.437 168 P HA 0.363 nan 4.420 nan 0.000 0.272 168 P C 0.786 178.000 177.300 -0.142 0.000 1.240 168 P CA 0.239 63.106 63.100 -0.387 0.000 0.791 168 P CB 0.690 32.151 31.700 -0.397 0.000 0.978 169 A N 1.963 124.761 122.820 -0.037 0.000 2.019 169 A HA -0.182 4.138 4.320 0.000 0.000 0.219 169 A C 1.449 179.100 177.584 0.111 0.000 1.164 169 A CA 1.649 53.706 52.037 0.033 0.000 0.644 169 A CB -1.198 17.814 19.000 0.021 0.000 0.805 169 A HN 0.726 nan 8.150 nan 0.000 0.449 170 N N -1.645 117.158 118.700 0.172 0.000 2.370 170 N HA -0.001 4.739 4.740 0.000 0.000 0.198 170 N C -0.834 174.893 175.510 0.361 0.000 1.156 170 N CA -0.105 53.079 53.050 0.223 0.000 0.839 170 N CB -0.266 38.332 38.487 0.185 0.000 0.989 170 N HN 0.484 nan 8.380 nan 0.000 0.468 171 W N 1.709 123.021 121.300 0.019 0.000 2.520 171 W HA 0.517 5.177 4.660 0.000 0.000 0.323 171 W C 0.018 176.610 176.519 0.121 0.000 1.062 171 W CA -1.064 56.315 57.345 0.057 0.000 1.215 171 W CB 1.201 30.656 29.460 -0.008 0.000 1.340 171 W HN -0.037 nan 8.180 nan 0.000 0.516 172 S N 2.250 118.155 115.700 0.342 0.000 2.526 172 S HA 0.586 5.056 4.470 0.000 0.000 0.293 172 S C -1.049 173.711 174.600 0.266 0.000 1.092 172 S CA -0.973 57.393 58.200 0.276 0.000 0.980 172 S CB 1.726 65.010 63.200 0.139 0.000 1.048 172 S HN 0.402 nan 8.310 nan 0.000 0.483 173 L N 2.922 124.243 121.223 0.163 0.000 2.615 173 L HA 0.238 4.578 4.340 0.000 0.000 0.271 173 L C 0.869 177.668 176.870 -0.119 0.000 1.183 173 L CA 1.006 55.724 54.840 -0.203 0.000 0.933 173 L CB -0.291 41.652 42.059 -0.193 0.000 1.199 173 L HN 1.011 nan 8.230 nan 0.000 0.487 174 H N 4.636 123.507 119.070 -0.332 0.000 2.422 174 H HA 0.420 4.976 4.556 0.000 0.000 0.303 174 H C -0.064 175.030 175.328 -0.390 0.000 1.033 174 H CA 0.645 56.527 56.048 -0.277 0.000 1.335 174 H CB 0.587 30.212 29.762 -0.228 0.000 1.458 174 H HN 0.509 nan 8.280 nan 0.000 0.556 175 R N 0.396 120.549 120.500 -0.578 0.000 2.771 175 R HA 0.396 4.736 4.340 0.000 0.000 0.274 175 R C -1.187 174.690 176.300 -0.705 0.000 0.987 175 R CA -0.695 54.856 56.100 -0.914 0.000 0.908 175 R CB 2.181 31.345 30.300 -1.893 0.000 1.213 175 R HN 0.348 nan 8.270 nan 0.000 0.468 176 E N 1.446 121.373 120.200 -0.455 0.000 2.321 176 E HA 0.310 4.660 4.350 0.000 0.000 0.281 176 E C -1.658 175.071 176.600 0.214 0.000 0.910 176 E CA -0.496 55.861 56.400 -0.071 0.000 0.770 176 E CB 2.412 32.067 29.700 -0.075 0.000 1.225 176 E HN 0.428 nan 8.360 nan 0.000 0.417 177 K N 3.292 123.958 120.400 0.444 0.000 2.427 177 K HA 0.515 4.835 4.320 0.000 0.000 0.252 177 K C -1.774 175.040 176.600 0.356 0.000 0.931 177 K CA -0.752 55.778 56.287 0.405 0.000 0.793 177 K CB 2.004 34.776 32.500 0.454 0.000 1.211 177 K HN 0.281 nan 8.250 nan 0.000 0.426 178 V N 2.562 122.619 119.914 0.239 0.000 2.409 178 V HA 0.735 4.855 4.120 0.000 0.000 0.291 178 V C -0.821 175.391 176.094 0.196 0.000 1.020 178 V CA -0.677 61.739 62.300 0.194 0.000 0.848 178 V CB 1.233 33.118 31.823 0.102 0.000 0.990 178 V HN 0.885 nan 8.190 nan 0.000 0.430 179 A N 3.779 126.750 122.820 0.251 0.000 2.402 179 A HA 0.880 5.200 4.320 0.000 0.000 0.291 179 A C 0.397 178.087 177.584 0.178 0.000 1.051 179 A CA 0.209 52.367 52.037 0.202 0.000 0.716 179 A CB 1.251 20.373 19.000 0.203 0.000 1.223 179 A HN 1.974 nan 8.150 nan 0.000 0.425 180 G N 1.940 110.803 108.800 0.105 0.000 2.527 180 G HA2 -0.267 3.693 3.960 0.000 0.000 0.268 180 G HA3 -0.267 3.693 3.960 0.000 0.000 0.268 180 G C 0.692 175.622 174.900 0.050 0.000 1.175 180 G CA 0.642 45.786 45.100 0.075 0.000 0.962 180 G HN 1.803 nan 8.290 nan 0.000 0.560 181 Q N -0.059 119.760 119.800 0.031 0.000 2.247 181 Q HA 0.485 4.825 4.340 0.000 0.000 0.205 181 Q C 0.170 176.148 176.000 -0.038 0.000 0.896 181 Q CA 0.407 56.211 55.803 0.003 0.000 0.950 181 Q CB 0.431 29.169 28.738 0.001 0.000 1.054 181 Q HN 0.609 nan 8.270 nan 0.000 0.482 182 V N 0.902 120.780 119.914 -0.059 0.000 2.604 182 V HA 0.701 4.821 4.120 0.000 0.000 0.305 182 V C -0.380 175.519 176.094 -0.325 0.000 1.043 182 V CA -0.944 61.206 62.300 -0.250 0.000 0.888 182 V CB 1.635 33.210 31.823 -0.413 0.000 0.995 182 V HN 0.324 nan 8.190 nan 0.000 0.429 183 A N 3.965 126.580 122.820 -0.343 0.000 2.276 183 A HA 0.813 5.133 4.320 0.000 0.000 0.316 183 A C -1.314 176.074 177.584 -0.328 0.000 1.229 183 A CA -0.324 51.592 52.037 -0.201 0.000 0.851 183 A CB 0.301 19.258 19.000 -0.072 0.000 1.165 183 A HN 0.742 nan 8.150 nan 0.000 0.513 184 Y N 1.942 122.324 120.300 0.136 0.000 2.334 184 Y HA 0.579 5.129 4.550 0.000 0.000 0.336 184 Y C 0.651 176.731 175.900 0.299 0.000 0.960 184 Y CA -0.239 57.983 58.100 0.203 0.000 1.164 184 Y CB 1.506 40.156 38.460 0.317 0.000 1.155 184 Y HN 0.678 nan 8.280 nan 0.000 0.478 185 R N 2.448 123.099 120.500 0.252 0.000 2.744 185 R HA 0.683 5.023 4.340 0.000 0.000 0.279 185 R C -1.886 174.489 176.300 0.125 0.000 0.977 185 R CA -1.326 54.822 56.100 0.081 0.000 0.906 185 R CB 2.530 32.775 30.300 -0.092 0.000 1.197 185 R HN 0.467 nan 8.270 nan 0.000 0.463 186 L N 2.428 123.590 121.223 -0.103 0.000 2.356 186 L HA 0.457 4.797 4.340 0.000 0.000 0.277 186 L C -1.584 175.182 176.870 -0.173 0.000 0.996 186 L CA -0.523 54.325 54.840 0.013 0.000 0.822 186 L CB 1.153 43.214 42.059 0.003 0.000 1.256 186 L HN 0.486 nan 8.230 nan 0.000 0.413 187 Y N 2.735 123.052 120.300 0.029 0.000 2.387 187 Y HA 0.570 5.120 4.550 0.000 0.000 0.336 187 Y C 0.044 175.821 175.900 -0.205 0.000 1.067 187 Y CA -0.278 57.808 58.100 -0.023 0.000 1.114 187 Y CB 1.671 40.181 38.460 0.083 0.000 1.208 187 Y HN 0.527 nan 8.280 nan 0.000 0.458 188 Q N 3.396 123.141 119.800 -0.092 0.000 2.316 188 Q HA 0.372 4.712 4.340 0.000 0.000 0.264 188 Q C -0.823 175.016 176.000 -0.268 0.000 0.987 188 Q CA -0.930 54.699 55.803 -0.290 0.000 0.852 188 Q CB 1.220 29.653 28.738 -0.508 0.000 1.287 188 Q HN 0.639 nan 8.270 nan 0.000 0.448 189 R N 2.482 122.754 120.500 -0.380 0.000 2.457 189 R HA 0.271 4.611 4.340 0.000 0.000 0.284 189 R C -0.998 175.208 176.300 -0.157 0.000 1.024 189 R CA -0.321 55.568 56.100 -0.351 0.000 1.025 189 R CB 1.015 31.024 30.300 -0.486 0.000 1.063 189 R HN 0.625 nan 8.270 nan 0.000 0.493 190 E N 1.940 122.105 120.200 -0.057 0.000 2.191 190 E HA 0.207 4.557 4.350 0.000 0.000 0.263 190 E C -0.937 175.667 176.600 0.007 0.000 0.881 190 E CA -0.625 55.759 56.400 -0.026 0.000 0.757 190 E CB 1.986 31.683 29.700 -0.005 0.000 1.147 190 E HN 0.713 nan 8.360 nan 0.000 0.414 191 A N 4.360 127.178 122.820 -0.003 0.000 2.522 191 A HA -0.083 4.237 4.320 0.000 0.000 0.285 191 A C 0.821 178.420 177.584 0.025 0.000 1.222 191 A CA 0.794 52.839 52.037 0.013 0.000 0.931 191 A CB -0.769 18.230 19.000 -0.000 0.000 1.003 191 A HN 0.741 nan 8.150 nan 0.000 0.560 192 Q N 0.000 119.829 119.800 0.048 0.000 2.315 192 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 192 Q CA 0.000 55.833 55.803 0.050 0.000 1.022 192 Q CB 0.000 28.761 28.738 0.039 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481